Spatial Context or Memory? Sizing the Inputs of Neural Surrogates for Partially Observed Fields

Neural surrogates are trained to predict 3D turbulent flows in place of direct numerical simulation (DNS). For chaotic flows, the goal is short-term pointwise accuracy followed by long-term physical and statistical fidelity. However, small prediction errors can carry a surrogate away from the flow's attractor. Off-attractor states are poorly represented in training data, leaving their evolution weakly constrained. The learned dynamics can then amplify deviations and lead to blow-up, freezing, or statistical drift. We propose off-attractor supervision (OAS) to supervise neural surrogates where they leave the attractor. OAS teaches the model how the true Navier-Stokes dynamics would evolve from these states. Each selected state is paired with its own future computed by DNS. Three generators select a few hundred states for relabeling. The first collects states from the surrogate's own rollouts. The second uses surrogate attacks to target freezing, excessive amplification, and violations of incompressibility and energy balance. The third perturbs training states along an amplified direction and a strongly damped random direction of the dynamics. All attacks run on the surrogate alone, and DNS relabeling is performed offline once per selected state. Experiments on $128^3$ turbulence show that OAS increases the median time to failure from 21 to 721 steps. The compared baselines achieve medians of at most 110 steps, and the advantage holds across training seeds. OAS also achieves the lowest pointwise error at step 15 and the best long-horizon statistics among the compared methods. OAS integrates physical models into neural simulation by extending supervision from fixed reference trajectories to states where the surrogate is likely to fail. This principle can guide the development of more reliable scientific surrogates when deployment takes models beyond the coverage of their training data.

We study the local errors of classical machine-learning surrogate models, which approximate the time evolution of the one-dimensional viscous Burgers equation. Four models are compared on the same prediction task, using the spatial grid values directly: radial basis function (RBF) kernel ridge regression (KRR), linear Ridge, ExtraTrees, and Random Forests. Across all four models, the one-step residual, defined here as the true value minus the predicted value at each grid point, forms clear curved branches near predicted maxima and minima. A more detailed analysis of KRR shows that these errors are much more strongly related to the second spatial derivative, which measures local curvature, than to the first spatial derivative. Near a smooth extremum, predicted value and curvature form a local two-branch fold. Under our local curvature-based model of the residual, this fold predicts a leading-order near-parabolic relation between predicted value and residual. This geometric result motivates a direct test of the Burgers advection (transport) and diffusion (smoothing) terms. For KRR and Ridge, regression tests on held-out trajectories, a control that breaks the spatial alignment of the diffusion term, and a spectral test of high-frequency content are consistent with insufficient viscous smoothing at moderate and high viscosity. In this case, the surrogate retains more small-scale structure than the true future state. The same physical explanation is much weaker for the tree models. Finally, a correction that uses only predicted quantities reduces both one-step error and error during recursive rollout, where each prediction is used as the next input.

Neural network surrogate models have emerged as a promising approach to model solution fields for a wide variety of boundary value problems encountered in physical modeling. Stochastic problems represent an area of particularly high interest because of the potential to significantly reduce the repeated evaluation of expensive forward models via traditional numerical solvers when conducting parametric analysis. However, many studies found in the literature primarily focus on the ability of neural network surrogate models to represent deterministic samples or mean field solutions and largely overlook surrogate model performance at the tails of the distribution. The present study examines in detail the ability of neural network surrogate models to capture the full distribution of solution fields over the entire probability space, while emphasis is placed at the tails of the distribution. Serving as a canonical problem is the heat conduction equation with a highly stochastic source term, inducing extremely large variation in the thermal solution field. Comparisons are made between a classic feed-forward fully connected network and a Deep Operator Network architecture, using both data-driven and physics-informed loss functions. Results show that the worst-case prediction errors are an order of magnitude larger than the mean field error, highlighting the importance of the outlier samples. The large errors associated with extreme samples result from the networks having to extrapolate beyond the bounds of the training data. A method for identifying these samples is presented along with a discussion of potential approaches to account of their errors. Among the models considered, the fully connected neural network trained using a weak form residual loss performs best in handling these extrapolated inputs, achieving the highest prediction accuracy for the numerically produced datasets.